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CHEBI:2567 - alendronic acid

ChEBI IDCHEBI:2567
ChEBI Namealendronic acid
Stars
DefinitionA 1,1-bis(phosphonic acid) that is methanebis(phosphonic acid) in which the two methylene hydrogens are replaced by hydroxy and 3-aminopropyl groups.
Last Modified22 February 2017
DownloadsMolfile
FormulaC4H13NO7P2
Net Charge0
Average Mass249.096
Monoisotopic Mass249.01673
SMILESNCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor  An EC 2.5.1.* (non-methyl-alkyl or aryl transferase) inhibitor that interferes with the action of dimethylallyltranstransferase (EC 2.5.1.1).
Application:
bone density conservation agent  An agent that inhibits bone resorption and/or favor bone mineralization and bone regeneration. Used to heal bone fractures and to treat bone diseases such as osteopenia and osteoporosis.
ChEBI Ontology
Outgoing Relation(s)
alendronic acid (CHEBI:2567) has role bone density conservation agent (CHEBI:50646)
alendronic acid (CHEBI:2567) has role EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor (CHEBI:50643)
alendronic acid (CHEBI:2567) is a 1,1-bis(phosphonic acid) (CHEBI:77383)
alendronic acid (CHEBI:2567) is a primary amino compound (CHEBI:50994)
alendronic acid (CHEBI:2567) is conjugate acid of alendronate(1-) (CHEBI:50647)
Incoming Relation(s)
alendronate(1-) (CHEBI:50647) is conjugate base of alendronic acid (CHEBI:2567)
IUPAC Name 
(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonic acid)
INNs  Source
alendronic acidChemIDplus
acide alendroniqueChemIDplus
ácido alendrónicoChemIDplus
acidum alendronicumChemIDplus
Synonyms  Source
Alendronic acidKEGG COMPOUND
AlendronateKEGG COMPOUND
(4-Amino-1-hydroxybutylidene)bisphosphonic acidKEGG COMPOUND
Manual XrefsDatabases
C07752KEGG COMPOUND
DB00630DrugBank
BE903519Patent
US4705651Patent
AHDPDBeChem
D07119KEGG DRUG
ALENDRONATEMetaCyc
HMDB0001915HMDB
Alendronic_acidWikipedia
LSM-5831LINCS
112DrugCentral
Registry NumbersSources
Reaxys:2275403Reaxys
CAS:66376-36-1ChemIDplus
Citations